blackIn order to test each of our DFTB interaction models, we have initially set Ti compression radii to \(R^{Ti}_\psi = 5.0\)  au and \(R^{Ti}_n = 14.0\)  au. These are similar to established values for titanium, and such as the matsci-0-2[1]}, trans3d-0-1[2]}, and tiorg-0-1[3]} parameter sets. For the entirety of our study, hydrogen compression radii were set to the same values as those for the miomod-hh-0-1 parameter set, namely, \(R^{H}_\psi = 2.5\)  au and \(R^{H}_n = 3.0\)  au. We then generated the SK tables for all interactions. For this section, we have computed single-point properties based on the DFT optimized unit cell, e.g., without determining \(E_\mathrm {Rep}\)  and performing a geometry or lattice optimization. In doing so, we can probe the quality of each interaction model through direct one-to-one comparison to results for DFT computed eigenstates without having to be concerned with the quality of the repulsive energy parameterization.
